Molecule Type | heteromolecule |
Residue Name (RNME) | ZN40 |
Formula | C48H96F24N8O36S8Si16 |
IUPAC InChI Key | ZJRPEQUJKUEJLD-FVKPSGAWSA-N |
IUPAC InChI | InChI=1S/C48H104F24N8O36S8Si16/c1-125(2,33-17-25-73-117(81,82)41(49,50)51)97-133-105-134(98-126(3,4)34-18-26-74-118(83,84)42(52,53)54)108-137(101-129(9,10)37-21-29-77-121(89,90)45(61,62)63)110-135(106-133,99-127(5,6)35-19-27-75-119(85,86)43(55,56)57)112-139(103-131(13,14)39-23-31-79-123(93,94)47(67,68)69)113-136(107-133,100-128(7,8)36-20-28-76-120(87,88)44(58,59)60)111-138(109-134,102-130(11,12)38-22-30-78-122(91,92)46(64,65)66)115-140(114-137,116-139)104-132(15,16)40-24-32-80-124(95,96)48(70,71)72/h73-80H,17-40H2,1-16H3/t133-,134+,135-,136+,137+,138-,139+,140- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | FC(S(=O)(=O)NCCC[Si](O[Si@]12O[Si@@]3(O[Si](CCCNS(=O)(=O)C(F)(F)F)(C)C)O[Si@]4(O[Si@](O2)(O[Si](CCCNS(=O)(=O)C(F)(F)F)(C)C)O[Si@]2(O[Si@](O1)(O[Si](CCCNS(=O)(=O)C(F)(F)F)(C)C)O[Si@](O3)(O[Si](CCCNS(=O)(=O)C(F)(F)F)(C)C)O[Si@@](O4)(O2)O[Si](CCCNS(=O)(=O)C(F)(F)F)(C)C)O[Si](CCCNS(=O)(=O)C(F)(F)F)(C)C)O[Si](CCCNS(=O)(=O)C(F)(F)F)(C)C)(C)C)(F)F |
Number of atoms | 236 |
Net Charge | -8 |
Forcefield | multiple |
Molecule ID | 348781 |
Visibility | Public |
Molecule Tags |
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 2:05:26 (hh:mm:ss) |
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